3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide

C22H26ClN5O — CID 22177814

IUPAC3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(C(N)=O)cc4Cl)c(C)nn13)CCC2
InChIInChI=1S/C22H26ClN5O/c1-4-14(5-2)25-21-16-7-6-8-18(16)26-22-19(12(3)27-28(21)22)15-10-9-13(20(24)29)11-17(15)23/h9-11,14,25H,4-8H2,1-3H3,(H2,24,29)
InChIKeyPIYCBURWHBOQKW-UHFFFAOYSA-N
MW411.94 g/mol
LogP4.55
Rot. Bonds6

About 3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide

3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide (PubChem CID 22177814) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide
PubChem CID22177814
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(C(N)=O)cc4Cl)c(C)nn13)CCC2
InChIInChI=1S/C22H26ClN5O/c1-4-14(5-2)25-21-16-7-6-8-18(16)26-22-19(12(3)27-28(21)22)15-10-9-13(20(24)29)11-17(15)23/h9-11,14,25H,4-8H2,1-3H3,(H2,24,29)
InChIKeyPIYCBURWHBOQKW-UHFFFAOYSA-N
XLogP4.55
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide?
The IUPAC name of 3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide (CID 22177814) is 3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide.
What is the SMILES notation for 3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide?
The canonical SMILES for 3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide is CCC(CC)Nc1c2c(nc3c(-c4ccc(C(N)=O)cc4Cl)c(C)nn13)CCC2.
What is the InChIKey of 3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide?
The InChIKey is PIYCBURWHBOQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-4-14(5-2)25-21-16-7-6-8-18(16)26-22-19(12(3)27-28(21)22)15-10-9-13(20(24)29)11-17(15)23/h9-11,14,25H,4-8H2,1-3H3,(H2,24,29).
What are the key properties of 3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide?
3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide has a molecular weight of 411.94 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]benzamide is sourced from PubChem (CID 22177814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).